1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one;hydrochloride

C15H19BrCl2N2O2 — CID 120658605

IUPAC1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one;hydrochloride
SMILESCl.O=C(CCOc1ccc(Cl)cc1Br)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C15H18BrClN2O2.ClH/c16-13-5-12(17)1-2-14(13)21-4-3-15(20)19-8-10-6-18-7-11(10)9-19;/h1-2,5,10-11,18H,3-4,6-9H2;1H/t10-,11+;
InChIKeyCELFUYPJDSKUPO-NJJJQDLFSA-N
MW410.14 g/mol
LogP2.97
Rot. Bonds4

About 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one;hydrochloride

1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one;hydrochloride (PubChem CID 120658605) has the molecular formula C15H19BrCl2N2O2 and a molecular weight of 410.14 g/mol. Its IUPAC name is 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one;hydrochloride
PubChem CID120658605
Molecular FormulaC15H19BrCl2N2O2
Molecular Weight410.14 g/mol
Exact Mass408.00
IUPAC Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one;hydrochloride
SMILESCl.O=C(CCOc1ccc(Cl)cc1Br)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C15H18BrClN2O2.ClH/c16-13-5-12(17)1-2-14(13)21-4-3-15(20)19-8-10-6-18-7-11(10)9-19;/h1-2,5,10-11,18H,3-4,6-9H2;1H/t10-,11+;
InChIKeyCELFUYPJDSKUPO-NJJJQDLFSA-N
XLogP2.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.14
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one;hydrochloride with MolForge

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Related Compounds

1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2,5-dimethylphenoxy)propan-1-one
CID 120656871
2-(2-bromo-4-chlorophenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79411195
1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one
CID 125146834
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(5-chloro-2-methoxyanilino)propan-1-one
CID 120655428
3-(4-chloro-2-methylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 55085396
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride
CID 120659838
2-(2-bromo-4-chlorophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 112786449
ethyl 3-(2-bromo-4-chlorophenoxy)propanoate
CID 43365233
methyl 3-(2-bromo-4-chlorophenoxy)propanoate
CID 43089216
2-(2-bromo-4-chlorophenoxy)-1-[4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5229734
2-(2-bromo-4-chlorophenoxy)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 2961166
3-[(2-bromo-4-chlorophenoxy)methyl]azetidine
CID 24902414

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one;hydrochloride?
The IUPAC name of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one;hydrochloride (CID 120658605) is 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one;hydrochloride?
The canonical SMILES for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one;hydrochloride is Cl.O=C(CCOc1ccc(Cl)cc1Br)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one;hydrochloride?
The InChIKey is CELFUYPJDSKUPO-NJJJQDLFSA-N. The full InChI is InChI=1S/C15H18BrClN2O2.ClH/c16-13-5-12(17)1-2-14(13)21-4-3-15(20)19-8-10-6-18-7-11(10)9-19;/h1-2,5,10-11,18H,3-4,6-9H2;1H/t10-,11+;.
What are the key properties of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one;hydrochloride?
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one;hydrochloride has a molecular weight of 410.14 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one;hydrochloride is sourced from PubChem (CID 120658605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).